Vibrational Frequencies calculated at B97D3/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1801 |
1770 |
314.15 |
|
|
|
2 |
A' |
1319 |
1297 |
278.25 |
|
|
|
3 |
A' |
781 |
767 |
140.44 |
|
|
|
4 |
A' |
727 |
714 |
13.60 |
|
|
|
5 |
A' |
498 |
490 |
24.47 |
|
|
|
6 |
A' |
370 |
363 |
31.14 |
|
|
|
7 |
A' |
217 |
213 |
0.27 |
|
|
|
8 |
A" |
663 |
651 |
7.34 |
|
|
|
9 |
A" |
130 |
127 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3252.0 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 3196.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.176 |
|
|
|
2 |
O |
-0.127 |
|
|
|
3 |
N |
-0.063 |
|
|
|
4 |
O |
0.007 |
|
|
|
5 |
O |
0.007 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.777 |
-0.309 |
0.000 |
0.836 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.762 |
-0.459 |
0.000 |
y |
-0.459 |
-35.721 |
0.000 |
z |
0.000 |
0.000 |
-32.910 |
|
Traceless |
| x | y | z |
x |
1.554 |
-0.459 |
0.000 |
y |
-0.459 |
-2.886 |
0.000 |
z |
0.000 |
0.000 |
1.332 |
|
Polar |
3z2-r2 | 2.664 |
x2-y2 | 2.959 |
xy | -0.459 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.130 |
-0.581 |
0.000 |
y |
-0.581 |
5.490 |
0.000 |
z |
0.000 |
0.000 |
3.115 |
<r2> (average value of r
2) Å
2
<r2> |
138.374 |
(<r2>)1/2 |
11.763 |